3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

C19H28F3N5O5 — CID 155825142

IUPAC3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@]3(CCC[C@H](CNC(=O)N(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)18-10-13-5-4-6-17(25-13)7-8-22(11-17)14-9-15(24-3)20-12-19-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,23);(H,6,7)/t13-,17-;/m1./s1
InChIKeyIVXYHKOKAPPZTB-UFIUYGHPSA-N
MW463.46 g/mol
LogP1.91
Rot. Bonds4

About 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid

3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (PubChem CID 155825142) has the molecular formula C19H28F3N5O5 and a molecular weight of 463.46 g/mol. Its IUPAC name is 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
PubChem CID155825142
Molecular FormulaC19H28F3N5O5
Molecular Weight463.46 g/mol
Exact Mass463.20
IUPAC Name3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
SMILESCOc1cc(N2CC[C@]3(CCC[C@H](CNC(=O)N(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)18-10-13-5-4-6-17(25-13)7-8-22(11-17)14-9-15(24-3)20-12-19-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,23);(H,6,7)/t13-,17-;/m1./s1
InChIKeyIVXYHKOKAPPZTB-UFIUYGHPSA-N
XLogP1.91
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid (CID 155825142) is 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is COc1cc(N2CC[C@]3(CCC[C@H](CNC(=O)N(C)C)O3)C2)ncn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
The InChIKey is IVXYHKOKAPPZTB-UFIUYGHPSA-N. The full InChI is InChI=1S/C17H27N5O3.C2HF3O2/c1-21(2)16(23)18-10-13-5-4-6-17(25-13)7-8-22(11-17)14-9-15(24-3)20-12-19-14;3-2(4,5)1(6)7/h9,12-13H,4-8,10-11H2,1-3H3,(H,18,23);(H,6,7)/t13-,17-;/m1./s1.
What are the key properties of 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid?
3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5R,7R)-2-(6-methoxypyrimidin-4-yl)-6-oxa-2-azaspiro[4.5]decan-7-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).